3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile

C115H85F2N13OS — CID 158112654

IUPAC3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile
SMILESCc1ccc(Nc2ccc(C#N)cc2)cc1.Cc1ccc(Nc2ccccc2)cc1.Fc1ccc(Nc2ccc3oc4ccccc4c3c2)cc1F.N#Cc1ccc(Nc2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.N#Cc1ccc(Nc2ccc3c(c2)sc2ccccc23)cc1.N#Cc1cccc(Nc2ccccc2)c1.[C-]#[N+]c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C25H17N3.C19H12N2S.C18H11F2NO.C14H12N2.2C13H10N2.C13H13N/c26-17-18-10-12-19(13-11-18)27-20-14-15-25-23(16-20)22-8-4-5-9-24(22)28(25)21-6-2-1-3-7-21;20-12-13-5-7-14(8-6-13)21-15-9-10-17-16-3-1-2-4-18(16)22-19(17)11-15;19-15-7-5-12(10-16(15)20)21-11-6-8-18-14(9-11)13-3-1-2-4-17(13)22-18;1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14;1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h1-16,27H;1-11,21H;1-10,21H;2-9,16H,1H3;2-10,15H;1-9,15H;2-10,14H,1H3
InChIKeyFQPXTDZQXNJGBN-UHFFFAOYSA-N
MW1735.10 g/mol
LogP32.31
Rot. Bonds15

About 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile

3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile (PubChem CID 158112654) has the molecular formula C115H85F2N13OS and a molecular weight of 1735.10 g/mol. Its IUPAC name is 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile
PubChem CID158112654
Molecular FormulaC115H85F2N13OS
Molecular Weight1735.10 g/mol
Exact Mass1733.67
IUPAC Name3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile
SMILESCc1ccc(Nc2ccc(C#N)cc2)cc1.Cc1ccc(Nc2ccccc2)cc1.Fc1ccc(Nc2ccc3oc4ccccc4c3c2)cc1F.N#Cc1ccc(Nc2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.N#Cc1ccc(Nc2ccc3c(c2)sc2ccccc23)cc1.N#Cc1cccc(Nc2ccccc2)c1.[C-]#[N+]c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C25H17N3.C19H12N2S.C18H11F2NO.C14H12N2.2C13H10N2.C13H13N/c26-17-18-10-12-19(13-11-18)27-20-14-15-25-23(16-20)22-8-4-5-9-24(22)28(25)21-6-2-1-3-7-21;20-12-13-5-7-14(8-6-13)21-15-9-10-17-16-3-1-2-4-18(16)22-19(17)11-15;19-15-7-5-12(10-16(15)20)21-11-6-8-18-14(9-11)13-3-1-2-4-17(13)22-18;1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14;1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h1-16,27H;1-11,21H;1-10,21H;2-9,16H,1H3;2-10,15H;1-9,15H;2-10,14H,1H3
InChIKeyFQPXTDZQXNJGBN-UHFFFAOYSA-N
XLogP32.31
TPSA201.80 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001735.10
LogP ≤ 532.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile with MolForge

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Related Compounds

(3-dibenzofuran-3-ylphenyl)-diphenyl-(9-phenylcarbazol-1-yl)silane;(4-dibenzofuran-3-ylphenyl)-diphenyl-(9-phenylcarbazol-1-yl)silane;(4-dibenzothiophen-3-ylphenyl)-diphenyl-(9-phenylcarbazol-1-yl)silane;9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159899285
N-(4-carbazol-9-ylphenyl)-4-(10-naphthalen-1-ylanthracen-9-yl)-N-phenylaniline;3-[N-dibenzofuran-3-yl-4-(10-naphthalen-1-ylanthracen-9-yl)anilino]benzonitrile;N-(3,4-difluorophenyl)-N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran-2-amine;3-fluoro-N-(4-methoxyphenyl)-N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]aniline;N-(4-fluorophenyl)-4-(10-naphthalen-1-ylanthracen-9-yl)-N-phenylaniline;N-(3-isocyanophenyl)-N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzothiophen-4-amine;3-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)benzonitrile;4-(N-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]anilino)benzonitrile
CID 160719825
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;11-[3-[4-(3-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-b]carbazole;11-[3-[4-(4-isocyanophenyl)quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161361978
9-(3-dibenzofuran-2-yl-5-isocyanophenyl)-3-isocyanocarbazole;9-(3-dibenzofuran-4-yl-5-isocyanophenyl)-3-isocyanocarbazole;9-(3-dibenzothiophen-2-yl-5-isocyanophenyl)-3-isocyanocarbazole;2-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]-6-phenylbenzonitrile;3-[3-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
CID 158810751
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
9-[3-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822721
9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 140823139
4-[6-[8-[3-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]-2-[8-[3-[9-(4-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]pyrimidin-4-yl]benzonitrile
CID 118259408
9-[8-([1]benzofuro[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]-6-isocyanocarbazole-3-carbonitrile;9-[8-([1]benzothiolo[3,2-c]carbazol-5-yl)dibenzothiophen-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile;9-[8-(7-phenylindolo[2,3-b]carbazol-5-yl)dibenzofuran-2-yl]carbazole-3,6-dicarbonitrile
CID 158260118
9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
CID 162022797
9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 158890351
bis(dibenzofuran);dibenzothiophene;ethane;9-phenylcarbazole
CID 167619791

Frequently Asked Questions

What is the IUPAC name of 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile?
The IUPAC name of 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile (CID 158112654) is 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile?
The canonical SMILES for 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile is Cc1ccc(Nc2ccc(C#N)cc2)cc1.Cc1ccc(Nc2ccccc2)cc1.Fc1ccc(Nc2ccc3oc4ccccc4c3c2)cc1F.N#Cc1ccc(Nc2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.N#Cc1ccc(Nc2ccc3c(c2)sc2ccccc23)cc1.N#Cc1cccc(Nc2ccccc2)c1.[C-]#[N+]c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile?
The InChIKey is FQPXTDZQXNJGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3.C19H12N2S.C18H11F2NO.C14H12N2.2C13H10N2.C13H13N/c26-17-18-10-12-19(13-11-18)27-20-14-15-25-23(16-20)22-8-4-5-9-24(22)28(25)21-6-2-1-3-7-21;20-12-13-5-7-14(8-6-13)21-15-9-10-17-16-3-1-2-4-18(16)22-19(17)11-15;19-15-7-5-12(10-16(15)20)21-11-6-8-18-14(9-11)13-3-1-2-4-17(13)22-18;1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14;1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12;14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12;1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h1-16,27H;1-11,21H;1-10,21H;2-9,16H,1H3;2-10,15H;1-9,15H;2-10,14H,1H3.
What are the key properties of 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile?
3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile has a molecular weight of 1735.10 g/mol, XLogP of 32.31, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinobenzonitrile;4-(dibenzothiophen-3-ylamino)benzonitrile;N-(3,4-difluorophenyl)dibenzofuran-2-amine;4-isocyano-N-phenylaniline;4-(4-methylanilino)benzonitrile;4-methyl-N-phenylaniline;4-[(9-phenylcarbazol-3-yl)amino]benzonitrile is sourced from PubChem (CID 158112654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).